1,3-Oxazolidin-4-yl methanesulfonate

C4H9NO4S — CID 175468923

IUPAC1,3-oxazolidin-4-yl methanesulfonate
SMILESCS(=O)(=O)OC1COCN1
InChIInChI=1S/C4H9NO4S/c1-10(6,7)9-4-2-8-3-5-4/h4-5H,2-3H2,1H3
InChIKeyPCAQQXHFTYWCDN-UHFFFAOYSA-N
MW167.19 g/mol
LogP-1.13
Rot. Bonds2

About 1,3-Oxazolidin-4-yl methanesulfonate

1,3-Oxazolidin-4-yl methanesulfonate (PubChem CID 175468923) has the molecular formula C4H9NO4S and a molecular weight of 167.19 g/mol. Its IUPAC name is 1,3-oxazolidin-4-yl methanesulfonate.

Molecular Properties

Compound Name1,3-Oxazolidin-4-yl methanesulfonate
PubChem CID175468923
Molecular FormulaC4H9NO4S
Molecular Weight167.19 g/mol
Exact Mass167.03
IUPAC Name1,3-oxazolidin-4-yl methanesulfonate
SMILESCS(=O)(=O)OC1COCN1
InChIInChI=1S/C4H9NO4S/c1-10(6,7)9-4-2-8-3-5-4/h4-5H,2-3H2,1H3
InChIKeyPCAQQXHFTYWCDN-UHFFFAOYSA-N
XLogP-1.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.19
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-Oxazolidin-4-yl methanesulfonate?
The IUPAC name of 1,3-Oxazolidin-4-yl methanesulfonate (CID 175468923) is 1,3-oxazolidin-4-yl methanesulfonate.
What is the SMILES notation for 1,3-Oxazolidin-4-yl methanesulfonate?
The canonical SMILES for 1,3-Oxazolidin-4-yl methanesulfonate is CS(=O)(=O)OC1COCN1.
What is the InChIKey of 1,3-Oxazolidin-4-yl methanesulfonate?
The InChIKey is PCAQQXHFTYWCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO4S/c1-10(6,7)9-4-2-8-3-5-4/h4-5H,2-3H2,1H3.
What are the key properties of 1,3-Oxazolidin-4-yl methanesulfonate?
1,3-Oxazolidin-4-yl methanesulfonate has a molecular weight of 167.19 g/mol, XLogP of -1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-Oxazolidin-4-yl methanesulfonate is sourced from PubChem (CID 175468923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).